3-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile

C8H8Cl2N2O — CID 130621861

IUPAC3-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC(Cl)=C(Cl)C1
InChIInChI=1S/C8H8Cl2N2O/c9-6-2-4-12(5-7(6)10)8(13)1-3-11/h1-2,4-5H2
InChIKeyJWGQVCYEDKYAHG-UHFFFAOYSA-N
MW219.07 g/mol
LogP1.82
Rot. Bonds1

About 3-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile

3-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile (PubChem CID 130621861) has the molecular formula C8H8Cl2N2O and a molecular weight of 219.07 g/mol. Its IUPAC name is 3-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile
PubChem CID130621861
Molecular FormulaC8H8Cl2N2O
Molecular Weight219.07 g/mol
Exact Mass218.00
IUPAC Name3-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC(Cl)=C(Cl)C1
InChIInChI=1S/C8H8Cl2N2O/c9-6-2-4-12(5-7(6)10)8(13)1-3-11/h1-2,4-5H2
InChIKeyJWGQVCYEDKYAHG-UHFFFAOYSA-N
XLogP1.82
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.07
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone
CID 130612875
3-oxo-3-(3-oxopiperazin-1-yl)propanenitrile
CID 24700108
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 4890644
1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)but-2-yn-1-one
CID 131042118
3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile
CID 24696391
3-(4-methyl-3-oxo-1,4-diazepan-1-yl)-3-oxopropanenitrile
CID 102889015
3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4692412
3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile
CID 108533017
ethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
CID 144539279
3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-oxopropanenitrile
CID 63025576
3-[4-(2-cyclopentylideneacetyl)piperazin-1-yl]-3-oxopropanenitrile
CID 108921786
ethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile
CID 144865507

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile (CID 130621861) is 3-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile is N#CCC(=O)N1CCC(Cl)=C(Cl)C1.
What is the InChIKey of 3-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile?
The InChIKey is JWGQVCYEDKYAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2O/c9-6-2-4-12(5-7(6)10)8(13)1-3-11/h1-2,4-5H2.
What are the key properties of 3-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile?
3-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile has a molecular weight of 219.07 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 130621861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).